Information card for entry 4078089

Structure parameters

• Formula: C75 H62 N2
• Calculated formula: C75 H62 N2
• SMILES: [C]1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications
• Authors of publication: Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3259
• a: 12.5503 ± 0.0014 Å
• b: 15.5866 ± 0.0017 Å
• c: 16.136 ± 0.0005 Å
• α: 73.48 ± 0.02°
• β: 68.232 ± 0.017°
• γ: 82.6 ± 0.03°
• Cell volume: 2809.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No